Compound Detail
CHEMBL4286462
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CC(C)[C@H](NC(=O)[C@@H]1OC(=O)[C@H]1C1CC1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4286462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWKYCZLYOXETNW-LWYYNNOASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
1.96
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 8.12 | 8.12 | 7.6 | 1 |
| Proteasome Macropain subunit CHEMBL3492 | IC50 | 5.5 | 5.5 | 3188.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 4.13 | 4.13 | 73860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 7.6 | nM | 8.12 | Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc... | 30165344 |
| Proteasome Macropain subunit | IC50 | = | 3188.0 | nM | 5.5 | Inhibition of 20S proteasome beta2 subunit in human Jurkat cell lysate using Suc... | 30165344 |
| RPMI-8226 | IC50 | = | 73860.0 | nM | 4.13 | Cytotoxicity against human RPMI8226 cells after 48 hrs by MTT assay | 30165344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30165344 | 10.1016/j.ejmech.2018.08.052 | Proteasome Macropain subunit MB1 | 2 |
| 30165344 | 10.1016/j.ejmech.2018.08.052 | MCF7 | 1 |
| 30165344 | 10.1016/j.ejmech.2018.08.052 | MDA-MB-231 | 1 |
| 30165344 | 10.1016/j.ejmech.2018.08.052 | RPMI-8226 | 1 |
| 30165344 | 10.1016/j.ejmech.2018.08.052 | Proteasome Macropain subunit | 1 |
Data from ChEMBL 36 via Core Engine